benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate

C26H32F2N2O4 — CID 86622326

IUPACbenzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate
SMILESC=CCO[C@@H]1CC[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H32F2N2O4/c1-2-10-33-23-9-8-22(15-23)29-16-25(31)24(13-19-11-20(27)14-21(28)12-19)30-26(32)34-17-18-6-4-3-5-7-18/h2-7,11-12,14,22-25,29,31H,1,8-10,13,15-17H2,(H,30,32)/t22-,23+,24-,25+/m0/s1
InChIKeyNXMSHFYSBVTGOB-FQUZAXHOSA-N
MW474.55 g/mol
LogP3.88
Rot. Bonds12

About benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate

benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate (PubChem CID 86622326) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate
PubChem CID86622326
Molecular FormulaC26H32F2N2O4
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Namebenzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate
SMILESC=CCO[C@@H]1CC[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H32F2N2O4/c1-2-10-33-23-9-8-22(15-23)29-16-25(31)24(13-19-11-20(27)14-21(28)12-19)30-26(32)34-17-18-6-4-3-5-7-18/h2-7,11-12,14,22-25,29,31H,1,8-10,13,15-17H2,(H,30,32)/t22-,23+,24-,25+/m0/s1
InChIKeyNXMSHFYSBVTGOB-FQUZAXHOSA-N
XLogP3.88
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802
benzyl N-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
CID 86622362
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate (CID 86622326) is benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate is C=CCO[C@@H]1CC[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate?
The InChIKey is NXMSHFYSBVTGOB-FQUZAXHOSA-N. The full InChI is InChI=1S/C26H32F2N2O4/c1-2-10-33-23-9-8-22(15-23)29-16-25(31)24(13-19-11-20(27)14-21(28)12-19)30-26(32)34-17-18-6-4-3-5-7-18/h2-7,11-12,14,22-25,29,31H,1,8-10,13,15-17H2,(H,30,32)/t22-,23+,24-,25+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate has a molecular weight of 474.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 86622326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).